[gmx-users] GPU load from nvidia-smi

[Mark Abraham]

Hi,

On Thu, Feb 8, 2018 at 9:11 PM Alex <nedomacho at gmail.com> wrote:

> Mark, a question about the input parameters you suggested:
>
> >  gmx mdrun -ntmpi 3 -npme 1 -nb gpu -pme gpu
>
> Where does this specify on which GPUs we're running? Or is this in addition
> -gpu_id key?
>

It's rather different now. -gputasks is a thing, see the link I posted.


> Also, I thought that -ntmpi was by default set to the number of GPUs in the
> system -- is this no longer a correct assumption?
>

Yes, per link. The old form doesn't work with more complex potential task
layouts. Formally -gpu_id mapped a pp task to a GPU, so stuff has to get
more complex if there's more than one type of task mappable to a GPU.

Mark


> Thanks,
>
> Alex
>
> On Thu, Feb 8, 2018 at 12:44 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Yes. Note the new use of -gputasks. And perhaps check out
> > http://manual.gromacs.org/documentation/2018-latest/
> > user-guide/mdrun-performance.html#types-of-gpu-tasks
> > because
> > things are now different.
> >
> > gmx mdrun -ntmpi 3 -npme 1 -nb gpu -pme gpu is more like what you want.
> >
> > Mark
> >
> > On Thu, Feb 8, 2018 at 8:36 PM Alex <nedomacho at gmail.com> wrote:
> >
> > > I think this should be a separate question, given all the recent mess
> > with
> > > the utils tests...
> > >
> > > I am testing mdrun (v 2018) on a system that's trivial and close to a 5
> > x 5
> > > x 5 box filled with water and some ions. We have three GPUs and the run
> > is
> > > with -nt 18 -gpu_id 012 -pme -gpu.
> > >
> > > nvidia-smi reports 65% load on 0 and nothing on 1 and 2. Is this
> normal?
> > >
> > > Thanks,
> > >
> > > Alex
> > > --
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